MMsINC Database Search


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MMsINC code: MMs01294584

Type: Neutral
Formula: C₁₅H₂₃N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C[NH+]1CCCC1)CC

InChI:

InChI=1/C15H22N2O3/c1-4-20-15(19)13-10(2)14(16-11(13)3)12(18)9-17-7-5-6-8-17/h16H,4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2445 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -1.89461	SlogP: 0.66964	Reactive groups: 0

Topological Properties
Globularity: 0.0391545	Sterimol/B1: 2.18909	Sterimol/B2: 3.14013	Sterimol/B3: 3.49647
Sterimol/B4: 7.64874	Sterimol/L: 17.061

Surface and Volume Properties
Accessible surface: 551.841	Positive charged surface: 411.69	Negative charged surface: 140.151	Volume: 286.875
Hydrophobic surface: 425.385	Hydrophilic surface: 126.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01294585
ENAMINE-ZINC03172070